3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole

C15H17NO3S — CID 15396635

IUPAC3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole
SMILESCOc1ccc(C2CC2c2cc(SC)on2)cc1OC
InChIInChI=1S/C15H17NO3S/c1-17-13-5-4-9(6-14(13)18-2)10-7-11(10)12-8-15(20-3)19-16-12/h4-6,8,10-11H,7H2,1-3H3
InChIKeyPPVSWYOYSZYMDY-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole

3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole (PubChem CID 15396635) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole
PubChem CID15396635
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole
SMILESCOc1ccc(C2CC2c2cc(SC)on2)cc1OC
InChIInChI=1S/C15H17NO3S/c1-17-13-5-4-9(6-14(13)18-2)10-7-11(10)12-8-15(20-3)19-16-12/h4-6,8,10-11H,7H2,1-3H3
InChIKeyPPVSWYOYSZYMDY-UHFFFAOYSA-N
XLogP3.68
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole (CID 15396635) is 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole is COc1ccc(C2CC2c2cc(SC)on2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole?
The InChIKey is PPVSWYOYSZYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-17-13-5-4-9(6-14(13)18-2)10-7-11(10)12-8-15(20-3)19-16-12/h4-6,8,10-11H,7H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole?
3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole has a molecular weight of 291.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)cyclopropyl]-5-methylsulfanyl-1,2-oxazole is sourced from PubChem (CID 15396635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).